GENERAL INFO

Title: 000286504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -855.477925077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3458 -2.3789 1.3164 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4793 -121.8563 -126.0275 3.6515 -3.3205 2.1192

JOB |

Energies

Energy Value Units
SCF Done: -855.477853824 Eh
Zero-point correction 0.247055 Eh
Thermal correction to Energy 0.265217 Eh
Thermal correction to Enthalpy 0.266161 Eh
Thermal correction to Gibbs Free Energy 0.197367 Eh
Sum of electronic and zero-point Energies -855.230799 Eh
Sum of electronic and thermal Energies -855.212637 Eh
Sum of electronic and thermal Enthalpies -855.211693 Eh
Sum of electronic and thermal Free Energies -855.280487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 2.3946 1.5749 3.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0696 -118.0710 -125.7295 5.5954 4.9809 -0.1309

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